Antioxidant Capacity of Caffeic Acid Phenethyl Ester in Scavenging Free Radicals by a Computational Insight

Abstract

The free radicals, due to having a single free electron, are highly reactive in the body and cause irreversible damage to the macromolecules of living organisms. Propolis or bee glue is known as a substance with various biological properties, including antioxidant effects. The most important function of propolis is to inhibit free radicals, and inhibition of low-density lipoprotein (LDL) cholesterol oxidation and DNA scission activities, cardioprotective, anti-atherosclerotic, strengthen the immune system, their antimicrobial, antioxidant and anti-cancer effects. Caffeic acid phenethyl ester (CAPE) is a natural phenolic chemical compound in propolis. The antioxidant activity of CAPE is calculated by inhibiting free radicals of DPPH, peroxide, carboxyl and hydroxide. Performance calculations of CAPE on free radicals are done by the method of B3LYP/6-31 + G*. The results show that the caffeic acid phenethyl ester (CAPE) can have a strong antioxidant effect on the above radicals. In comparison between radicals, CAPE antioxidant effect on free radicals of .COOH is more than other radicals. This result can be related to the spatial structure and the greater tendency of radicals to share free electrons. The data show the effective role of the number of hydroxyl groups, intermolecular hydrogen bonds and the position of hydroxyl functional groups in the CAPE, which determines the inhibition of free radicals by it.